Hi,
I attach the input for geom optimisation and RECEIVED AN ERROR REGARDING G_CONVERGENCE. Please see.
psi.txt (1.0 KB)
Error is
Traceback (most recent call last):
File “/storage/praha1/home/mmithun/miniconda3/bin/psi4”, line 338, in
exec(content)
File “”, line 64, in
File “/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/psi4/driver/driver.py”, line 1212, in optimize
opt_object = optking.opt_helper.CustomHelper(molecule, params=optimizer_params)
File “/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/optking/opt_helper.py”, line 378, in init
super().init(params, **kwargs)
File “/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/optking/opt_helper.py”, line 47, in init
optwrapper.initialize_options(params, silent=kwargs.get(“silent”, False))
File “/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/optking/optwrapper.py”, line 230, in initialize_options
op.Params = op.OptParams(userOptions)
File “/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/optking/optparams.py”, line 225, in init
self.g_convergence = uod.get(“G_CONVERGENCE”, “QCHEM”)
File “/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/optking/optparams.py”, line 22, in string_option_setter
raise OptError("Invalid value for " + storage_name)
optking.exceptions.OptError: Invalid value for g_convergence
Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“OPT_TYPE”, “MIN”)
core.set_global_option(“GEOM_MAXITER”, 1000)
core.set_global_option(“G_CONVERGENCE”, “interfrag_tight”)
core.set_global_option(“PRINT_TRAJECTORY_XYZ_FILE”, “true”)
core.set_global_option(“DYNAMIC_LEVEL”, 1)
→ optimize( ‘b3lyp-d3’, bsse_type=‘cp’)
!----------------------------------!
! !
! Invalid value for g_convergence !
! !
!----------------------------------!
Please help. Thanks in advance.